N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]cyclopropanamine

C16H19NO3 — CID 104804790

IUPACN-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
SMILESCC#CCCOc1cc2c(cc1CNC1CC1)OCO2
InChIInChI=1S/C16H19NO3/c1-2-3-4-7-18-14-9-16-15(19-11-20-16)8-12(14)10-17-13-5-6-13/h8-9,13,17H,4-7,10-11H2,1H3
InChIKeyJYRLPLUBDTWPSX-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.46
Rot. Bonds6

About N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]cyclopropanamine

N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]cyclopropanamine (PubChem CID 104804790) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
PubChem CID104804790
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC NameN-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
SMILESCC#CCCOc1cc2c(cc1CNC1CC1)OCO2
InChIInChI=1S/C16H19NO3/c1-2-3-4-7-18-14-9-16-15(19-11-20-16)8-12(14)10-17-13-5-6-13/h8-9,13,17H,4-7,10-11H2,1H3
InChIKeyJYRLPLUBDTWPSX-UHFFFAOYSA-N
XLogP2.46
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 104805099
N-[(2-bromo-5-pent-3-ynoxyphenyl)methyl]cyclopropanamine
CID 104805382
N-[[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methyl]cyclopropanamine
CID 66047329
3-[[6-[(cyclopropylamino)methyl]-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol
CID 82850374
4-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509635
4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile
CID 55011767
1-[6-(cyclopropylmethoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011820
1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011917
N-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine
CID 55011771
6-[[(4-methylcycloheptyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 102795052
N-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 55012013
N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-4-piperidin-1-ylcyclohexan-1-amine
CID 146087537

Frequently Asked Questions

What is the IUPAC name of N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]cyclopropanamine?
The IUPAC name of N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]cyclopropanamine (CID 104804790) is N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]cyclopropanamine?
The canonical SMILES for N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]cyclopropanamine is CC#CCCOc1cc2c(cc1CNC1CC1)OCO2.
What is the InChIKey of N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]cyclopropanamine?
The InChIKey is JYRLPLUBDTWPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-3-4-7-18-14-9-16-15(19-11-20-16)8-12(14)10-17-13-5-6-13/h8-9,13,17H,4-7,10-11H2,1H3.
What are the key properties of N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]cyclopropanamine?
N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]cyclopropanamine has a molecular weight of 273.33 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]cyclopropanamine is sourced from PubChem (CID 104804790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).